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OsRhO4

Alexandria ALEX

Alex-ID: agm005758269 · Space group: Pbcn (#60)

Alexandria Database API

Basic Information

Formula
OsRhO4
Alex-ID
agm005758269
Elements
3
Sites
24
Space group
Pbcn (#60)
Crystal system
orthorhombic
Volume
262.39
ų
Cell a
4.4867
Å
Cell b
5.6565
Å
Cell c
10.3387
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsRhO4
Os
4.00 · 16.7%
Rh
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0600
eV/atom
Formation energy
-1.3069
eV/atom
Corrected total energy
-185.0208
eV
Raw total energy
-173.7842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.1091
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

ABC4_373_spg14

Decomposition

OsRhO4

Computed at

2023-07-30 23:26:20.405377

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005758269).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005758269
data_agm005758269
_cell_length_a     4.48672
_cell_length_b     5.65652
_cell_length_c     10.33867
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99980
_cell_volume       262.38736
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Os1 Os 0.49996 0.19497 0.75000 1.00000
  Os2 Os 0.00004 0.30503 0.25000 1.00000
  Os3 Os 0.99996 0.69497 0.75000 1.00000
  Os4 Os 0.50004 0.80503 0.25000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  Rh3 Rh 0.50000 0.50000 0.00000 1.00000
  Rh4 Rh 0.00000 0.00000 0.00000 1.00000
  O1 O 0.28439 0.22674 0.91276 1.00000
  O2 O 0.71561 0.77326 0.08724 1.00000
  O3 O 0.71554 0.22672 0.58724 1.00000
  O4 O 0.78439 0.72674 0.58724 1.00000
  O5 O 0.76275 0.04295 0.32813 1.00000
  O6 O 0.73736 0.54295 0.32814 1.00000
  O7 O 0.26275 0.54295 0.17187 1.00000
  O8 O 0.76264 0.95705 0.82814 1.00000
  O9 O 0.73725 0.45705 0.82813 1.00000
  O10 O 0.21554 0.72672 0.91276 1.00000
  O11 O 0.23725 0.95705 0.67187 1.00000
  O12 O 0.28446 0.77328 0.41276 1.00000
  O13 O 0.26264 0.45705 0.67186 1.00000
  O14 O 0.21561 0.27326 0.41276 1.00000
  O15 O 0.78446 0.27328 0.08724 1.00000
  O16 O 0.23736 0.04295 0.17186 1.00000
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